Information card for entry 4317292

Structure parameters

• Formula: C36 H84 Cl3 N2 P3 Re6 S8
• Calculated formula: C36 H84 Cl3 N2 P3 Re6 S8
• SMILES: [Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%171([Re]1%18%19%202([Re]2%2138([Re]9%141([S]%12%16)([S]%17%19)([S]%202)([S]%13%21)[P](CC)(CC)CC)([S]6%18)([S]7%11)[P](CC)(CC)CC)([S]5%15)[P](CC)(CC)CC)(Cl)[S]4%10)Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC
• Title of publication: Substitution of the Terminal Chloride Ligands of [Re6S8Cl6]4- with Triethylphosphine: Photophysical and Electrochemical Properties of a New Series of [Re6S8]2+ Based Clusters
• Authors of publication: Lisa F. Szczepura; David L. Cedeño; Dean B. Johnson; Robert McDonald; Stanley A. Knott; Kristen M. Jeans; Jessica L. Durham
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11386 - 11394
• a: 16.3916 ± 0.0007 Å
• b: 17.237 ± 0.0008 Å
• c: 20.6159 ± 0.0009 Å
• α: 90°
• β: 92.7268 ± 0.0005°
• γ: 90°
• Cell volume: 5818.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No